GENERAL INFO

Title: 000262629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15N
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -672.527282055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5976 0.0510 -0.7516 1.7663

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9603 -96.1584 -97.4579 0.9147 -2.1295 2.1357

JOB |

Energies

Energy Value Units
SCF Done: -672.527292596 Eh
Zero-point correction 0.261969 Eh
Thermal correction to Energy 0.275785 Eh
Thermal correction to Enthalpy 0.276729 Eh
Thermal correction to Gibbs Free Energy 0.220572 Eh
Sum of electronic and zero-point Energies -672.265323 Eh
Sum of electronic and thermal Energies -672.251507 Eh
Sum of electronic and thermal Enthalpies -672.250563 Eh
Sum of electronic and thermal Free Energies -672.306721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5812 0.1824 -0.7655 1.7662

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1618 -96.8710 -96.7188 1.2928 -1.9258 2.2075

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